HMDB0109219 RDKit 3D TG(i-18:0/a-21:0/17:0)[rac] 179178 0 0 0 0 0 0 0 0999 V2000 -0.8558 -9.8803 6.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2338 -10.6032 5.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2811 -10.3597 3.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5786 -8.9908 3.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3278 -7.8893 3.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 -6.6163 3.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 -5.4483 3.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6186 -5.1268 4.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 -4.7352 5.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 -4.4434 6.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 -4.0519 7.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8755 -2.7934 6.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0332 -1.5881 7.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5281 -0.2591 6.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0537 0.4013 5.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 0.5660 4.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0397 -0.6668 3.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 -1.5565 3.7587 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 -0.9751 2.9156 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -2.1177 2.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5481 -2.0865 0.7965 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9821 -2.3277 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5441 -2.7888 -0.3349 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6615 -2.2761 -1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1916 -1.1461 -1.8064 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3330 -2.9885 -2.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4979 -4.1089 -3.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2118 -4.7776 -4.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4441 -3.7730 -5.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1282 -3.2709 -6.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3602 -2.2649 -7.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0406 -1.7869 -7.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -1.1520 -6.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1157 -0.7579 -7.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1596 -0.1404 -6.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 1.1525 -5.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7805 2.3756 -6.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 2.5857 -7.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6958 2.6792 -6.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8615 2.8728 -7.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7214 4.1284 -8.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1839 1.6559 -8.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0126 -1.0601 0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1513 -1.2012 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 -2.4389 -1.3337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4402 -0.1265 -1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2494 1.2232 -1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 1.6525 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5548 2.8631 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9567 4.1700 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4873 4.3618 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 5.7927 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3293 6.0033 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 5.1430 -1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7026 5.3032 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8778 4.8122 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3231 5.0138 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5931 4.4753 2.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7860 5.0302 3.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9276 6.5023 3.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1131 6.9794 5.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6494 6.7286 4.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8685 7.2300 6.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0807 7.4682 3.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6008 7.1246 3.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4536 -9.1168 6.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3986 -10.6302 6.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 -9.4333 5.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2259 -10.3562 5.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 -11.7039 5.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 -11.1013 3.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 -10.7170 3.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 -8.7612 3.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 -9.0361 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 -7.7341 4.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 -8.0768 3.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 -6.8144 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 -6.4772 3.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8138 -5.7086 3.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 -4.5753 2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 -5.9395 5.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 -4.2307 5.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5423 -5.4761 4.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0046 -3.7876 4.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 -3.7381 7.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6096 -5.4052 7.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 -4.9089 7.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -4.0054 8.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 -2.6403 7.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2928 -2.9864 5.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 -1.7063 6.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6786 -1.6383 8.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3183 -0.0413 7.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7005 0.4457 7.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0993 0.0223 5.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3186 1.4765 6.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 1.3586 3.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2584 1.0199 4.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 -2.2255 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 -3.0311 2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1028 -3.0432 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5731 -1.4280 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -3.1542 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6227 -2.2901 -3.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2967 -3.3883 -2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4244 -4.9003 -2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -3.8207 -3.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1869 -5.1351 -4.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6581 -5.6315 -4.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8798 -4.3885 -6.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1612 -2.9943 -5.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5219 -4.1083 -6.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5796 -2.8242 -5.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 -2.7111 -7.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9242 -1.3944 -6.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 -2.6869 -8.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2566 -1.0688 -8.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 -2.0056 -5.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 -0.3876 -6.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0656 -0.2636 -8.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 -1.7639 -7.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 -0.1696 -7.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 -0.9419 -5.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1734 1.1314 -5.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9155 1.3325 -5.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7144 2.6439 -7.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 3.2376 -5.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3159 3.6518 -7.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 1.9782 -8.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8897 1.8593 -5.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6323 3.6417 -6.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7489 3.0591 -6.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3128 3.8590 -9.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 4.6329 -8.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 4.7969 -7.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 0.8460 -7.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3632 1.3044 -8.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0363 1.8769 -9.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5378 -0.3553 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0852 -0.0783 -2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7899 1.2300 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8553 1.9042 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8039 0.8096 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4702 1.8097 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 2.7191 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6773 2.9664 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5035 5.0203 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 4.4339 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 4.2988 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 3.6266 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2576 6.5083 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7549 5.9399 -1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6022 7.0934 -0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 5.8792 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1921 5.4902 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 4.0766 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3124 4.6969 -1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9884 6.3604 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1822 5.3202 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6831 3.7184 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9508 4.4524 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6281 6.0645 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6693 4.7289 2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5901 3.3558 2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6941 4.8291 3.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0600 4.4357 4.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6537 7.0301 2.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0157 6.7108 4.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3403 8.0492 5.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4319 6.3764 5.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4553 5.6529 4.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8334 7.4017 5.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9014 6.4289 6.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2881 8.1751 6.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6194 7.2608 2.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1648 8.5553 3.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 7.9692 4.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 6.9666 2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3815 6.2115 4.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 21 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 10 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 20 99 1 0 20100 1 0 21101 1 6 22102 1 0 22103 1 0 26104 1 0 26105 1 0 27106 1 0 27107 1 0 28108 1 0 28109 1 0 29110 1 0 29111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 40132 1 0 41133 1 0 41134 1 0 41135 1 0 42136 1 0 42137 1 0 42138 1 0 46139 1 0 46140 1 0 47141 1 0 47142 1 0 48143 1 0 48144 1 0 49145 1 0 49146 1 0 50147 1 0 50148 1 0 51149 1 0 51150 1 0 52151 1 0 52152 1 0 53153 1 0 53154 1 0 54155 1 0 54156 1 0 55157 1 0 55158 1 0 56159 1 0 56160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 63172 1 0 63173 1 0 63174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 M END